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Compound Detail

CHEMBL3103575

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CC(=O)NCCc1c(C(=O)c2cccc(C(F)(F)F)c2)oc2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103575
Phase Preclinical
Structure Type MOL
InChI Key UYVUKACYEHPBHZ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
4.69
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3NO4
MW 431.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.70

Activity Summary

Ki 2 meas. best 8.59
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.59 7.54 2.6 2
Unchecked
CHEMBL612545
 EC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.6 nM 8.59 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked EC50 = 16.0 nM 7.8 Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess... 24417958
Unchecked Ki = 326.0 nM 6.49 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958

Literature References

PubMed DOI Target Context # Activities
24417958 10.1016/j.bmc.2013.12.054 Unchecked 6

Data from ChEMBL 36 via Core Engine